Information card for entry 2240096

Structure parameters

• Chemical name: 2,5-Dimethyl-3-(2-methylphenylsulfonyl)-1-benzofuran
• Formula: C17 H16 O3 S
• Calculated formula: C17 H16 O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)C)c1ccccc1C
• Title of publication: Crystal structure of 2,5-dimethyl-3-(2-methylphenylsulfonyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1181 - o1182
• a: 16.7338 ± 0.0004 Å
• b: 8.0646 ± 0.0002 Å
• c: 21.8195 ± 0.0006 Å
• α: 90°
• β: 95.296 ± 0.001°
• γ: 90°
• Cell volume: 2932 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes